(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C29H40O4 — CID 162925040

IUPAC(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C=C(\C)[C@H](O)[C@@]1(C)[C@@H]2C(C)=CC(C)=C[C@]2(C)[C@@H]1/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20+,21-,22-,24-,26-,27+,28-,29-/m0/s1
InChIKeyBNFUGVFXZSYVMT-TYMPQAKBSA-N
MW452.64 g/mol
LogP5.58
Rot. Bonds4

About (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 162925040) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID162925040
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC/C=C(\C)[C@H](O)[C@@]1(C)[C@@H]2C(C)=CC(C)=C[C@]2(C)[C@@H]1/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20+,21-,22-,24-,26-,27+,28-,29-/m0/s1
InChIKeyBNFUGVFXZSYVMT-TYMPQAKBSA-N
XLogP5.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 162925040) is (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is C/C=C(\C)[C@H](O)[C@@]1(C)[C@@H]2C(C)=CC(C)=C[C@]2(C)[C@@H]1/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is BNFUGVFXZSYVMT-TYMPQAKBSA-N. The full InChI is InChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20+,21-,22-,24-,26-,27+,28-,29-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 452.64 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1S)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 162925040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).