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

C16H28O — CID 11447728

IUPAC(1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESCO[C@@]12CCC(C)=C[C@H]1[C@H](C(C)C)CC[C@H]2C
InChIInChI=1S/C16H28O/c1-11(2)14-7-6-13(4)16(17-5)9-8-12(3)10-15(14)16/h10-11,13-15H,6-9H2,1-5H3/t13-,14+,15+,16-/m1/s1
InChIKeyWPYWXKMNACRLCE-FXUDXRNXSA-N
MW236.40 g/mol
LogP4.43
Rot. Bonds2

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

(1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (PubChem CID 11447728) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
PubChem CID11447728
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESCO[C@@]12CCC(C)=C[C@H]1[C@H](C(C)C)CC[C@H]2C
InChIInChI=1S/C16H28O/c1-11(2)14-7-6-13(4)16(17-5)9-8-12(3)10-15(14)16/h10-11,13-15H,6-9H2,1-5H3/t13-,14+,15+,16-/m1/s1
InChIKeyWPYWXKMNACRLCE-FXUDXRNXSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The IUPAC name of (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (CID 11447728) is (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The canonical SMILES for (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is CO[C@@]12CCC(C)=C[C@H]1[C@H](C(C)C)CC[C@H]2C.
What is the InChIKey of (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The InChIKey is WPYWXKMNACRLCE-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H28O/c1-11(2)14-7-6-13(4)16(17-5)9-8-12(3)10-15(14)16/h10-11,13-15H,6-9H2,1-5H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
(1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene has a molecular weight of 236.40 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 11447728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).