(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

C20H26O5 — CID 89249934

IUPAC(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
SMILESCC(C)C1C[C@@H]2O[C@]23[C@]2(O[C@H]2C[C@H]2C4=C(CC[C@@]23C)C(=O)OC4)[C@@H]1O
InChIInChI=1S/C20H26O5/c1-9(2)11-6-15-20(25-15)18(3)5-4-10-12(8-23-17(10)22)13(18)7-14-19(20,24-14)16(11)21/h9,11,13-16,21H,4-8H2,1-3H3/t11?,13-,14-,15-,16+,18-,19+,20+/m0/s1
InChIKeyHXLDNINZXWVALC-QDJFGDKASA-N
MW346.42 g/mol
LogP1.97
Rot. Bonds1

About (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one (PubChem CID 89249934) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one.

Molecular Properties

Compound Name(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
PubChem CID89249934
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
SMILESCC(C)C1C[C@@H]2O[C@]23[C@]2(O[C@H]2C[C@H]2C4=C(CC[C@@]23C)C(=O)OC4)[C@@H]1O
InChIInChI=1S/C20H26O5/c1-9(2)11-6-15-20(25-15)18(3)5-4-10-12(8-23-17(10)22)13(18)7-14-19(20,24-14)16(11)21/h9,11,13-16,21H,4-8H2,1-3H3/t11?,13-,14-,15-,16+,18-,19+,20+/m0/s1
InChIKeyHXLDNINZXWVALC-QDJFGDKASA-N
XLogP1.97
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
The IUPAC name of (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one (CID 89249934) is (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one.
What is the SMILES notation for (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
The canonical SMILES for (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one is CC(C)C1C[C@@H]2O[C@]23[C@]2(O[C@H]2C[C@H]2C4=C(CC[C@@]23C)C(=O)OC4)[C@@H]1O.
What is the InChIKey of (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
The InChIKey is HXLDNINZXWVALC-QDJFGDKASA-N. The full InChI is InChI=1S/C20H26O5/c1-9(2)11-6-15-20(25-15)18(3)5-4-10-12(8-23-17(10)22)13(18)7-14-19(20,24-14)16(11)21/h9,11,13-16,21H,4-8H2,1-3H3/t11?,13-,14-,15-,16+,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one?
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one has a molecular weight of 346.42 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one is sourced from PubChem (CID 89249934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).