(1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol

C19H32O3 — CID 155559155

IUPAC(1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
SMILESC[C@@]1(CO)C=C2CC[C@@H]3[C@](C)(CO)C[C@@H](O)C[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C19H32O3/c1-17(11-20)7-6-15-13(8-17)4-5-16-18(2,12-21)9-14(22)10-19(15,16)3/h8,14-16,20-22H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyDYUNUXMJQNSQCH-VWQYPGANSA-N
MW308.46 g/mol
LogP2.89
Rot. Bonds2

About (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol

(1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol (PubChem CID 155559155) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol.

Molecular Properties

Compound Name(1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
PubChem CID155559155
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
SMILESC[C@@]1(CO)C=C2CC[C@@H]3[C@](C)(CO)C[C@@H](O)C[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C19H32O3/c1-17(11-20)7-6-15-13(8-17)4-5-16-18(2,12-21)9-14(22)10-19(15,16)3/h8,14-16,20-22H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyDYUNUXMJQNSQCH-VWQYPGANSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol?
The IUPAC name of (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol (CID 155559155) is (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol.
What is the SMILES notation for (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol?
The canonical SMILES for (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol is C[C@@]1(CO)C=C2CC[C@@H]3[C@](C)(CO)C[C@@H](O)C[C@@]3(C)[C@@H]2CC1.
What is the InChIKey of (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol?
The InChIKey is DYUNUXMJQNSQCH-VWQYPGANSA-N. The full InChI is InChI=1S/C19H32O3/c1-17(11-20)7-6-15-13(8-17)4-5-16-18(2,12-21)9-14(22)10-19(15,16)3/h8,14-16,20-22H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+/m1/s1.
What are the key properties of (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol?
(1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol has a molecular weight of 308.46 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4aS,4bR,7S,10aS)-1,7-bis(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol is sourced from PubChem (CID 155559155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).