(1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol

C15H28O3 — CID 91221859

IUPAC(1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol
SMILESCC(C)[C@@]1(O)C[C@@H]2[C@](C)(CCC[C@@]2(C)O)CC1O
InChIInChI=1S/C15H28O3/c1-10(2)15(18)8-11-13(3,9-12(15)16)6-5-7-14(11,4)17/h10-12,16-18H,5-9H2,1-4H3/t11-,12?,13-,14-,15+/m1/s1
InChIKeyMHKITYMDDXOTNX-ZWBVZUSMSA-N
MW256.39 g/mol
LogP2.09
Rot. Bonds1

About (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol

(1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol (PubChem CID 91221859) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol.

Molecular Properties

Compound Name(1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol
PubChem CID91221859
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol
SMILESCC(C)[C@@]1(O)C[C@@H]2[C@](C)(CCC[C@@]2(C)O)CC1O
InChIInChI=1S/C15H28O3/c1-10(2)15(18)8-11-13(3,9-12(15)16)6-5-7-14(11,4)17/h10-12,16-18H,5-9H2,1-4H3/t11-,12?,13-,14-,15+/m1/s1
InChIKeyMHKITYMDDXOTNX-ZWBVZUSMSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol?
The IUPAC name of (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol (CID 91221859) is (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol.
What is the SMILES notation for (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol?
The canonical SMILES for (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol is CC(C)[C@@]1(O)C[C@@H]2[C@](C)(CCC[C@@]2(C)O)CC1O.
What is the InChIKey of (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol?
The InChIKey is MHKITYMDDXOTNX-ZWBVZUSMSA-N. The full InChI is InChI=1S/C15H28O3/c1-10(2)15(18)8-11-13(3,9-12(15)16)6-5-7-14(11,4)17/h10-12,16-18H,5-9H2,1-4H3/t11-,12?,13-,14-,15+/m1/s1.
What are the key properties of (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol?
(1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol has a molecular weight of 256.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7S,8aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,6,7-triol is sourced from PubChem (CID 91221859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).