(1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one

C20H24O4 — CID 164681216

IUPAC(1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one
SMILESC=CC[C@@]12C(=O)O[C@@H](C(O)C1C)[C@H]1Cc3c(ccc(OC)c3C)[C@H]12
InChIInChI=1S/C20H24O4/c1-5-8-20-11(3)17(21)18(24-19(20)22)14-9-13-10(2)15(23-4)7-6-12(13)16(14)20/h5-7,11,14,16-18,21H,1,8-9H2,2-4H3/t11?,14-,16+,17?,18+,20+/m0/s1
InChIKeyUGGMSADFCACRKN-HVGIKMIXSA-N
MW328.41 g/mol
LogP2.76
Rot. Bonds3

About (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one

(1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one (PubChem CID 164681216) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one.

Molecular Properties

Compound Name(1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one
PubChem CID164681216
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one
SMILESC=CC[C@@]12C(=O)O[C@@H](C(O)C1C)[C@H]1Cc3c(ccc(OC)c3C)[C@H]12
InChIInChI=1S/C20H24O4/c1-5-8-20-11(3)17(21)18(24-19(20)22)14-9-13-10(2)15(23-4)7-6-12(13)16(14)20/h5-7,11,14,16-18,21H,1,8-9H2,2-4H3/t11?,14-,16+,17?,18+,20+/m0/s1
InChIKeyUGGMSADFCACRKN-HVGIKMIXSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one with MolForge

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Related Compounds

methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate
CID 164672402
(1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162910640
(2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079137
(2R,3S,3aR,5S)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079138
7-methoxy-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-ol
CID 121000209
(2R,3S,5S,6S)-2,6-bis(2,5-dimethoxyphenyl)-3,5-dimethyl-4-prop-2-enylpiperidin-4-ol
CID 51922150
[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
CID 10691541
(1R,4R,5R,6S,7R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one
CID 162870932
4-(4-methoxy-2,3-dimethylphenyl)cyclohexan-1-ol
CID 116963253
(3R)-3-prop-2-enyl-3-(2,4,6-trimethoxyphenyl)oxolan-2-one
CID 134958496
(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
CID 162895286
9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857133

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one?
The IUPAC name of (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one (CID 164681216) is (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one.
What is the SMILES notation for (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one?
The canonical SMILES for (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one is C=CC[C@@]12C(=O)O[C@@H](C(O)C1C)[C@H]1Cc3c(ccc(OC)c3C)[C@H]12.
What is the InChIKey of (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one?
The InChIKey is UGGMSADFCACRKN-HVGIKMIXSA-N. The full InChI is InChI=1S/C20H24O4/c1-5-8-20-11(3)17(21)18(24-19(20)22)14-9-13-10(2)15(23-4)7-6-12(13)16(14)20/h5-7,11,14,16-18,21H,1,8-9H2,2-4H3/t11?,14-,16+,17?,18+,20+/m0/s1.
What are the key properties of (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one?
(1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one has a molecular weight of 328.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one is sourced from PubChem (CID 164681216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).