(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol

C17H24O3 — CID 3007308

IUPAC(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
SMILESC[C@@]1(CO)[C@@H](O)CC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C17H24O3/c1-16-8-7-15(20)17(2,10-18)14(16)6-4-11-3-5-12(19)9-13(11)16/h3,5,9,14-15,18-20H,4,6-8,10H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyMKVVTIURJHUNFY-TWMKSMIVSA-N
MW276.38 g/mol
LogP2.37
Rot. Bonds1

About (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol

(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol (PubChem CID 3007308) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol.

Molecular Properties

Compound Name(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
PubChem CID3007308
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
SMILESC[C@@]1(CO)[C@@H](O)CC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C17H24O3/c1-16-8-7-15(20)17(2,10-18)14(16)6-4-11-3-5-12(19)9-13(11)16/h3,5,9,14-15,18-20H,4,6-8,10H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyMKVVTIURJHUNFY-TWMKSMIVSA-N
XLogP2.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
The IUPAC name of (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol (CID 3007308) is (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol.
What is the SMILES notation for (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
The canonical SMILES for (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol is C[C@@]1(CO)[C@@H](O)CC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
The InChIKey is MKVVTIURJHUNFY-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H24O3/c1-16-8-7-15(20)17(2,10-18)14(16)6-4-11-3-5-12(19)9-13(11)16/h3,5,9,14-15,18-20H,4,6-8,10H2,1-2H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
(1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol has a molecular weight of 276.38 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol is sourced from PubChem (CID 3007308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).