(1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one

C30H44O6 — CID 20704520

IUPAC(1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCC)(O[C@H]1[C@@H]3C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C30H44O6/c1-6-7-8-9-10-11-12-13-29-34-26-23-15-22(18-31)17-27(33)24(14-20(4)25(27)32)30(23,36-29)21(5)16-28(26,35-29)19(2)3/h14-15,21,23-24,26,31,33H,2,6-13,16-18H2,1,3-5H3/t21-,23+,24-,26+,27-,28-,29?,30-/m1/s1
InChIKeyPJIZNTCDYQGTCN-CHDSRCSVSA-N
MW500.68 g/mol
LogP5.13
Rot. Bonds10

About (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one

(1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one (PubChem CID 20704520) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one.

Molecular Properties

Compound Name(1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
PubChem CID20704520
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
SMILESC=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCC)(O[C@H]1[C@@H]3C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C30H44O6/c1-6-7-8-9-10-11-12-13-29-34-26-23-15-22(18-31)17-27(33)24(14-20(4)25(27)32)30(23,36-29)21(5)16-28(26,35-29)19(2)3/h14-15,21,23-24,26,31,33H,2,6-13,16-18H2,1,3-5H3/t21-,23+,24-,26+,27-,28-,29?,30-/m1/s1
InChIKeyPJIZNTCDYQGTCN-CHDSRCSVSA-N
XLogP5.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
The IUPAC name of (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one (CID 20704520) is (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one.
What is the SMILES notation for (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
The canonical SMILES for (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one is C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCC)(O[C@H]1[C@@H]3C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.
What is the InChIKey of (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
The InChIKey is PJIZNTCDYQGTCN-CHDSRCSVSA-N. The full InChI is InChI=1S/C30H44O6/c1-6-7-8-9-10-11-12-13-29-34-26-23-15-22(18-31)17-27(33)24(14-20(4)25(27)32)30(23,36-29)21(5)16-28(26,35-29)19(2)3/h14-15,21,23-24,26,31,33H,2,6-13,16-18H2,1,3-5H3/t21-,23+,24-,26+,27-,28-,29?,30-/m1/s1.
What are the key properties of (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
(1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one has a molecular weight of 500.68 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,10S,11S,15R,17R)-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-nonyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one is sourced from PubChem (CID 20704520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).