(1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one

C21H30O4 — CID 163091034

IUPAC(1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one
SMILESCC1=CC[C@@H]2[C@]3(C)C1=CC(=O)O[C@@H]3C[C@@H]1C(C)(C)C[C@@H](O)[C@H](O)[C@]12C
InChIInChI=1S/C21H30O4/c1-11-6-7-14-20(4)12(11)8-17(23)25-16(20)9-15-19(2,3)10-13(22)18(24)21(14,15)5/h6,8,13-16,18,22,24H,7,9-10H2,1-5H3/t13-,14-,15-,16-,18+,20+,21+/m1/s1
InChIKeyCPBRPGCWCFQZEJ-RZGVZEAFSA-N
MW346.47 g/mol
LogP2.99
Rot. Bonds

About (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one

(1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one (PubChem CID 163091034) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one.

Molecular Properties

Compound Name(1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one
PubChem CID163091034
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one
SMILESCC1=CC[C@@H]2[C@]3(C)C1=CC(=O)O[C@@H]3C[C@@H]1C(C)(C)C[C@@H](O)[C@H](O)[C@]12C
InChIInChI=1S/C21H30O4/c1-11-6-7-14-20(4)12(11)8-17(23)25-16(20)9-15-19(2,3)10-13(22)18(24)21(14,15)5/h6,8,13-16,18,22,24H,7,9-10H2,1-5H3/t13-,14-,15-,16-,18+,20+,21+/m1/s1
InChIKeyCPBRPGCWCFQZEJ-RZGVZEAFSA-N
XLogP2.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 163089835
(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 163089836
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
(4aR,8R,9S,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene-8,9-diol
CID 10541852
(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
CID 127042443
(1R,4S,5R,8S,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
CID 163079731
(1R,2S,7S,9S,10S,12S,14S)-9-hydroxy-2,6,10,12-tetramethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-5-en-11-one
CID 11109049
4,6-dimethylpyran-2,5-dione
CID 142846765
(13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one
CID 91005340
methyl (1R,4aS,4bS,5R,6S,8aS,10aR)-5,6-dihydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 11581108
2-ethenyl-5,6-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
CID 162888093
2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 74317539

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one?
The IUPAC name of (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one (CID 163091034) is (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one.
What is the SMILES notation for (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one?
The canonical SMILES for (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one is CC1=CC[C@@H]2[C@]3(C)C1=CC(=O)O[C@@H]3C[C@@H]1C(C)(C)C[C@@H](O)[C@H](O)[C@]12C.
What is the InChIKey of (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one?
The InChIKey is CPBRPGCWCFQZEJ-RZGVZEAFSA-N. The full InChI is InChI=1S/C21H30O4/c1-11-6-7-14-20(4)12(11)8-17(23)25-16(20)9-15-19(2,3)10-13(22)18(24)21(14,15)5/h6,8,13-16,18,22,24H,7,9-10H2,1-5H3/t13-,14-,15-,16-,18+,20+,21+/m1/s1.
What are the key properties of (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one?
(1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one has a molecular weight of 346.47 g/mol, XLogP of 2.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,7R,9R,17R)-3,4-dihydroxy-2,6,6,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-12,14-dien-11-one is sourced from PubChem (CID 163091034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).