(E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one

C33H46O14 — CID 10462072

IUPAC(E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C33H46O14/c1-29(2)38-19(15(34)11-13-17-21-23(42-30(3,4)40-21)25-27(36-17)46-32(7,8)44-25)20(39-29)16(35)12-14-18-22-24(43-31(5,6)41-22)26-28(37-18)47-33(9,10)45-26/h11-14,17-28H,1-10H3/b13-11+,14-12+/t17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyLZKPFVMEKRCZHX-XOVPFTNBSA-N
MW666.72 g/mol
LogP2.55
Rot. Bonds6

About (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one

(E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one (PubChem CID 10462072) has the molecular formula C33H46O14 and a molecular weight of 666.72 g/mol. Its IUPAC name is (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
PubChem CID10462072
Molecular FormulaC33H46O14
Molecular Weight666.72 g/mol
Exact Mass666.29
IUPAC Name(E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C33H46O14/c1-29(2)38-19(15(34)11-13-17-21-23(42-30(3,4)40-21)25-27(36-17)46-32(7,8)44-25)20(39-29)16(35)12-14-18-22-24(43-31(5,6)41-22)26-28(37-18)47-33(9,10)45-26/h11-14,17-28H,1-10H3/b13-11+,14-12+/t17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyLZKPFVMEKRCZHX-XOVPFTNBSA-N
XLogP2.55
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one (CID 10462072) is (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one is CC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)/C=C/[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one?
The InChIKey is LZKPFVMEKRCZHX-XOVPFTNBSA-N. The full InChI is InChI=1S/C33H46O14/c1-29(2)38-19(15(34)11-13-17-21-23(42-30(3,4)40-21)25-27(36-17)46-32(7,8)44-25)20(39-29)16(35)12-14-18-22-24(43-31(5,6)41-22)26-28(37-18)47-33(9,10)45-26/h11-14,17-28H,1-10H3/b13-11+,14-12+/t17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one?
(E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one has a molecular weight of 666.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R,5R)-2,2-dimethyl-5-[(E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoyl]-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 10462072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).