(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione

C24H30O6 — CID 163035308

IUPAC(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
SMILESCO[C@H]1c2cc(C)c(=O)c(=O)c(C(C)C)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2C1OC3=O
InChIInChI=1S/C24H30O6/c1-11(2)14-17(26)15-13(10-12(3)16(25)18(14)27)19(29-6)20-21-23(4,5)8-7-9-24(15,21)22(28)30-20/h10-11,19-21,26H,7-9H2,1-6H3/b12-10-,17-14+/t19-,20?,21-,24-/m0/s1
InChIKeyNOWLWGTULOTUNP-RYIOOJIHSA-N
MW414.50 g/mol
LogP3.24
Rot. Bonds2

About (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione

(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione (PubChem CID 163035308) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione.

Molecular Properties

Compound Name(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
PubChem CID163035308
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
SMILESCO[C@H]1c2cc(C)c(=O)c(=O)c(C(C)C)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2C1OC3=O
InChIInChI=1S/C24H30O6/c1-11(2)14-17(26)15-13(10-12(3)16(25)18(14)27)19(29-6)20-21-23(4,5)8-7-9-24(15,21)22(28)30-20/h10-11,19-21,26H,7-9H2,1-6H3/b12-10-,17-14+/t19-,20?,21-,24-/m0/s1
InChIKeyNOWLWGTULOTUNP-RYIOOJIHSA-N
XLogP3.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione with MolForge

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Related Compounds

(8R,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 172653390
3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 162997327
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
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(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
CID 50908727
(1'S,3R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde;(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one;(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 157116538
cyclohexa-3,5-diene-1,2-dione;(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
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CID 101251978
(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 122632365
(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
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(4aS,9R,9aS)-5,8,9-trihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluorene-9-carbaldehyde
CID 11314461
(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
CID 50905108

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione?
The IUPAC name of (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione (CID 163035308) is (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione.
What is the SMILES notation for (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione?
The canonical SMILES for (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione is CO[C@H]1c2cc(C)c(=O)c(=O)c(C(C)C)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2C1OC3=O.
What is the InChIKey of (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione?
The InChIKey is NOWLWGTULOTUNP-RYIOOJIHSA-N. The full InChI is InChI=1S/C24H30O6/c1-11(2)14-17(26)15-13(10-12(3)16(25)18(14)27)19(29-6)20-21-23(4,5)8-7-9-24(15,21)22(28)30-20/h10-11,19-21,26H,7-9H2,1-6H3/b12-10-,17-14+/t19-,20?,21-,24-/m0/s1.
What are the key properties of (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione?
(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione has a molecular weight of 414.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione is sourced from PubChem (CID 163035308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).