(1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol

C25H36O5S — CID 101348386

IUPAC(1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol
SMILESC=C(C)[C@@H]1C[C@@H](Sc2ccccc2)[C@]2(C)[C@@H](OCOC)CC=C(C)[C@@]2(O)[C@@H]1OCOC
InChIInChI=1S/C25H36O5S/c1-17(2)20-14-22(31-19-10-8-7-9-11-19)24(4)21(29-15-27-5)13-12-18(3)25(24,26)23(20)30-16-28-6/h7-12,20-23,26H,1,13-16H2,2-6H3/t20-,21-,22+,23+,24-,25+/m0/s1
InChIKeySWJFTIHIDQIEHL-JXQUOSBXSA-N
MW448.63 g/mol
LogP4.81
Rot. Bonds9

About (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol

(1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol (PubChem CID 101348386) has the molecular formula C25H36O5S and a molecular weight of 448.63 g/mol. Its IUPAC name is (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol.

Molecular Properties

Compound Name(1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol
PubChem CID101348386
Molecular FormulaC25H36O5S
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Name(1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol
SMILESC=C(C)[C@@H]1C[C@@H](Sc2ccccc2)[C@]2(C)[C@@H](OCOC)CC=C(C)[C@@]2(O)[C@@H]1OCOC
InChIInChI=1S/C25H36O5S/c1-17(2)20-14-22(31-19-10-8-7-9-11-19)24(4)21(29-15-27-5)13-12-18(3)25(24,26)23(20)30-16-28-6/h7-12,20-23,26H,1,13-16H2,2-6H3/t20-,21-,22+,23+,24-,25+/m0/s1
InChIKeySWJFTIHIDQIEHL-JXQUOSBXSA-N
XLogP4.81
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol?
The IUPAC name of (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol (CID 101348386) is (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol.
What is the SMILES notation for (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol?
The canonical SMILES for (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol is C=C(C)[C@@H]1C[C@@H](Sc2ccccc2)[C@]2(C)[C@@H](OCOC)CC=C(C)[C@@]2(O)[C@@H]1OCOC.
What is the InChIKey of (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol?
The InChIKey is SWJFTIHIDQIEHL-JXQUOSBXSA-N. The full InChI is InChI=1S/C25H36O5S/c1-17(2)20-14-22(31-19-10-8-7-9-11-19)24(4)21(29-15-27-5)13-12-18(3)25(24,26)23(20)30-16-28-6/h7-12,20-23,26H,1,13-16H2,2-6H3/t20-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol?
(1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol has a molecular weight of 448.63 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,4aS,8S,8aR)-4,8-bis(methoxymethoxy)-5,8a-dimethyl-1-phenylsulfanyl-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol is sourced from PubChem (CID 101348386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).