(1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one

C20H22O6 — CID 10361026

IUPAC(1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C=C1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2O
InChIInChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h6,8,12-14,16,22H,4-5,7H2,1-3H3/t12-,13-,14-,16-,17-,18-,19+,20+/m0/s1
InChIKeyBLVZACNWBCPZRY-VJMDTJBGSA-N
MW358.39 g/mol
LogP1.02
Rot. Bonds1

About (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one

(1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one (PubChem CID 10361026) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one
PubChem CID10361026
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C=C1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2O
InChIInChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h6,8,12-14,16,22H,4-5,7H2,1-3H3/t12-,13-,14-,16-,17-,18-,19+,20+/m0/s1
InChIKeyBLVZACNWBCPZRY-VJMDTJBGSA-N
XLogP1.02
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one?
The IUPAC name of (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one (CID 10361026) is (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one?
The canonical SMILES for (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C=C1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2O.
What is the InChIKey of (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one?
The InChIKey is BLVZACNWBCPZRY-VJMDTJBGSA-N. The full InChI is InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h6,8,12-14,16,22H,4-5,7H2,1-3H3/t12-,13-,14-,16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one?
(1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one has a molecular weight of 358.39 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-dien-17-one is sourced from PubChem (CID 10361026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).