(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

C16H28O4 — CID 44557563

IUPAC(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
SMILESCO[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1
InChIKeyZPHNAEGQIWXWGS-BFJAYTPKSA-N
MW284.40 g/mol
LogP1.49
Rot. Bonds3

About (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol (PubChem CID 44557563) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
PubChem CID44557563
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
SMILESCO[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1
InChIKeyZPHNAEGQIWXWGS-BFJAYTPKSA-N
XLogP1.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The IUPAC name of (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol (CID 44557563) is (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol.
What is the SMILES notation for (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The canonical SMILES for (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol is CO[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The InChIKey is ZPHNAEGQIWXWGS-BFJAYTPKSA-N. The full InChI is InChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1.
What are the key properties of (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol has a molecular weight of 284.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol is sourced from PubChem (CID 44557563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).