2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol

C35H41ClO4 — CID 11284398

IUPAC2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(O)c1c(O)cc(OCc2ccccc2)c(OCc2ccccc2)c1Cl
InChIInChI=1S/C35H41ClO4/c1-23-16-17-28-34(2,3)18-11-19-35(28,4)30(23)32(38)29-26(37)20-27(39-21-24-12-7-5-8-13-24)33(31(29)36)40-22-25-14-9-6-10-15-25/h5-10,12-15,20,28,30,32,37-38H,1,11,16-19,21-22H2,2-4H3/t28-,30+,32?,35-/m0/s1
InChIKeyUQUZLRCKWAKNKL-XKDIABPYSA-N
MW561.16 g/mol
LogP9.04
Rot. Bonds8

About 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol

2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol (PubChem CID 11284398) has the molecular formula C35H41ClO4 and a molecular weight of 561.16 g/mol. Its IUPAC name is 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol.

Molecular Properties

Compound Name2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol
PubChem CID11284398
Molecular FormulaC35H41ClO4
Molecular Weight561.16 g/mol
Exact Mass560.27
IUPAC Name2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(O)c1c(O)cc(OCc2ccccc2)c(OCc2ccccc2)c1Cl
InChIInChI=1S/C35H41ClO4/c1-23-16-17-28-34(2,3)18-11-19-35(28,4)30(23)32(38)29-26(37)20-27(39-21-24-12-7-5-8-13-24)33(31(29)36)40-22-25-14-9-6-10-15-25/h5-10,12-15,20,28,30,32,37-38H,1,11,16-19,21-22H2,2-4H3/t28-,30+,32?,35-/m0/s1
InChIKeyUQUZLRCKWAKNKL-XKDIABPYSA-N
XLogP9.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.16
LogP ≤ 59.04
H-Bond Donors ≤ 52
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 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol?
The IUPAC name of 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol (CID 11284398) is 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol.
What is the SMILES notation for 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol?
The canonical SMILES for 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(O)c1c(O)cc(OCc2ccccc2)c(OCc2ccccc2)c1Cl.
What is the InChIKey of 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol?
The InChIKey is UQUZLRCKWAKNKL-XKDIABPYSA-N. The full InChI is InChI=1S/C35H41ClO4/c1-23-16-17-28-34(2,3)18-11-19-35(28,4)30(23)32(38)29-26(37)20-27(39-21-24-12-7-5-8-13-24)33(31(29)36)40-22-25-14-9-6-10-15-25/h5-10,12-15,20,28,30,32,37-38H,1,11,16-19,21-22H2,2-4H3/t28-,30+,32?,35-/m0/s1.
What are the key properties of 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol?
2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol has a molecular weight of 561.16 g/mol, XLogP of 9.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-hydroxymethyl]-3-chloro-4,5-bis(phenylmethoxy)phenol is sourced from PubChem (CID 11284398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).