(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C27H44O4 — CID 90290055

IUPAC(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC(C)Oc1cc(OC[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)cc(OC(C)C)c1
InChIInChI=1S/C27H44O4/c1-18(2)30-21-14-20(15-22(16-21)31-19(3)4)29-17-24-26(7)12-9-11-25(5,6)23(26)10-13-27(24,8)28/h14-16,18-19,23-24,28H,9-13,17H2,1-8H3/t23?,24-,26+,27-/m1/s1
InChIKeyCWDHVPLOTPEQSW-UFKXEZKMSA-N
MW432.65 g/mol
LogP6.63
Rot. Bonds7

About (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 90290055) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID90290055
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC(C)Oc1cc(OC[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)cc(OC(C)C)c1
InChIInChI=1S/C27H44O4/c1-18(2)30-21-14-20(15-22(16-21)31-19(3)4)29-17-24-26(7)12-9-11-25(5,6)23(26)10-13-27(24,8)28/h14-16,18-19,23-24,28H,9-13,17H2,1-8H3/t23?,24-,26+,27-/m1/s1
InChIKeyCWDHVPLOTPEQSW-UFKXEZKMSA-N
XLogP6.63
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 90290055) is (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC(C)Oc1cc(OC[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)cc(OC(C)C)c1.
What is the InChIKey of (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is CWDHVPLOTPEQSW-UFKXEZKMSA-N. The full InChI is InChI=1S/C27H44O4/c1-18(2)30-21-14-20(15-22(16-21)31-19(3)4)29-17-24-26(7)12-9-11-25(5,6)23(26)10-13-27(24,8)28/h14-16,18-19,23-24,28H,9-13,17H2,1-8H3/t23?,24-,26+,27-/m1/s1.
What are the key properties of (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 432.65 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 90290055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).