(2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol

C20H32O5 — CID 139587014

IUPAC(2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)[C@@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15-18,21-25H,6-9H2,1-4H3/t12-,15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyQHJHSSDSBVKONF-HPWGRUBNSA-N
MW352.47 g/mol
LogP1.14
Rot. Bonds2

About (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol

(2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol (PubChem CID 139587014) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol.

Molecular Properties

Compound Name(2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol
PubChem CID139587014
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)[C@@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15-18,21-25H,6-9H2,1-4H3/t12-,15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyQHJHSSDSBVKONF-HPWGRUBNSA-N
XLogP1.14
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol?
The IUPAC name of (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol (CID 139587014) is (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol.
What is the SMILES notation for (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol?
The canonical SMILES for (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol is CC(C)C1=C2[C@H]3CC=C(CO)[C@@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol?
The InChIKey is QHJHSSDSBVKONF-HPWGRUBNSA-N. The full InChI is InChI=1S/C20H32O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15-18,21-25H,6-9H2,1-4H3/t12-,15-,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol?
(2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol has a molecular weight of 352.47 g/mol, XLogP of 1.14, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol is sourced from PubChem (CID 139587014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).