(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one

C20H26O4 — CID 155535490

IUPAC(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
SMILESCC(C)c1cc2c(c(O)c1O)[C@]13CCC[C@](C)(COC1=O)[C@@H]3CC2
InChIInChI=1S/C20H26O4/c1-11(2)13-9-12-5-6-14-19(3)7-4-8-20(14,18(23)24-10-19)15(12)17(22)16(13)21/h9,11,14,21-22H,4-8,10H2,1-3H3/t14-,19+,20+/m0/s1
InChIKeyNEJZCFPJTWECEJ-VHKYSDTDSA-N
MW330.42 g/mol
LogP3.77
Rot. Bonds1

About (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one

(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one (PubChem CID 155535490) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
PubChem CID155535490
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
SMILESCC(C)c1cc2c(c(O)c1O)[C@]13CCC[C@](C)(COC1=O)[C@@H]3CC2
InChIInChI=1S/C20H26O4/c1-11(2)13-9-12-5-6-14-19(3)7-4-8-20(14,18(23)24-10-19)15(12)17(22)16(13)21/h9,11,14,21-22H,4-8,10H2,1-3H3/t14-,19+,20+/m0/s1
InChIKeyNEJZCFPJTWECEJ-VHKYSDTDSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one?
The IUPAC name of (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one (CID 155535490) is (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one?
The canonical SMILES for (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one is CC(C)c1cc2c(c(O)c1O)[C@]13CCC[C@](C)(COC1=O)[C@@H]3CC2.
What is the InChIKey of (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one?
The InChIKey is NEJZCFPJTWECEJ-VHKYSDTDSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)13-9-12-5-6-14-19(3)7-4-8-20(14,18(23)24-10-19)15(12)17(22)16(13)21/h9,11,14,21-22H,4-8,10H2,1-3H3/t14-,19+,20+/m0/s1.
What are the key properties of (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one?
(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one has a molecular weight of 330.42 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one is sourced from PubChem (CID 155535490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).