(1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one

C20H18O3 — CID 46849026

IUPAC(1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one
SMILESC[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12
InChIInChI=1S/C20H18O3/c1-20-7-6-16(21)14-10-23-19(17(14)20)18(22)13-8-11-4-2-3-5-12(11)9-15(13)20/h2-5,8-9,14,16,21H,6-7,10H2,1H3/t14-,16-,20-/m0/s1
InChIKeyPWROZXKBOIMYBW-UVFQYZLESA-N
MW306.36 g/mol
LogP3.35
Rot. Bonds

About (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one

(1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one (PubChem CID 46849026) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one.

Molecular Properties

Compound Name(1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one
PubChem CID46849026
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one
SMILESC[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12
InChIInChI=1S/C20H18O3/c1-20-7-6-16(21)14-10-23-19(17(14)20)18(22)13-8-11-4-2-3-5-12(11)9-15(13)20/h2-5,8-9,14,16,21H,6-7,10H2,1H3/t14-,16-,20-/m0/s1
InChIKeyPWROZXKBOIMYBW-UVFQYZLESA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one?
The IUPAC name of (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one (CID 46849026) is (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one.
What is the SMILES notation for (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one?
The canonical SMILES for (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one is C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12.
What is the InChIKey of (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one?
The InChIKey is PWROZXKBOIMYBW-UVFQYZLESA-N. The full InChI is InChI=1S/C20H18O3/c1-20-7-6-16(21)14-10-23-19(17(14)20)18(22)13-8-11-4-2-3-5-12(11)9-15(13)20/h2-5,8-9,14,16,21H,6-7,10H2,1H3/t14-,16-,20-/m0/s1.
What are the key properties of (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one?
(1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one has a molecular weight of 306.36 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S,17S)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20)-hexaen-12-one is sourced from PubChem (CID 46849026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).