3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol

C22H34O4 — CID 74376445

IUPAC3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
SMILESCOc1c(C(C)C)cc2c(c1O)C1(C)CCCC(C)(C)C1C(O)C2OC
InChIInChI=1S/C22H34O4/c1-12(2)13-11-14-15(16(23)18(13)25-6)22(5)10-8-9-21(3,4)20(22)17(24)19(14)26-7/h11-12,17,19-20,23-24H,8-10H2,1-7H3
InChIKeyHSNPSWRYBNJNOF-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.67
Rot. Bonds3

About 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol

3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol (PubChem CID 74376445) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol.

Molecular Properties

Compound Name3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
PubChem CID74376445
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
SMILESCOc1c(C(C)C)cc2c(c1O)C1(C)CCCC(C)(C)C1C(O)C2OC
InChIInChI=1S/C22H34O4/c1-12(2)13-11-14-15(16(23)18(13)25-6)22(5)10-8-9-21(3,4)20(22)17(24)19(14)26-7/h11-12,17,19-20,23-24H,8-10H2,1-7H3
InChIKeyHSNPSWRYBNJNOF-UHFFFAOYSA-N
XLogP4.67
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol with MolForge

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Related Compounds

(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899517
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
CID 5319391
(6S,7R,8S,12R,13S)-6-methoxy-9,9,13-trimethyl-3-propan-2-yl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4-triene-2,7-diol
CID 101251978
(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
(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
CID 169218692
(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
10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162821266
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 163049871
(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol
CID 100927424
(4aS,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 11771477
(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
CID 52912457

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol?
The IUPAC name of 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol (CID 74376445) is 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol.
What is the SMILES notation for 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol?
The canonical SMILES for 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol is COc1c(C(C)C)cc2c(c1O)C1(C)CCCC(C)(C)C1C(O)C2OC.
What is the InChIKey of 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol?
The InChIKey is HSNPSWRYBNJNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-12(2)13-11-14-15(16(23)18(13)25-6)22(5)10-8-9-21(3,4)20(22)17(24)19(14)26-7/h11-12,17,19-20,23-24H,8-10H2,1-7H3.
What are the key properties of 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol?
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol has a molecular weight of 362.51 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol is sourced from PubChem (CID 74376445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).