(4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C23H30N2O2 — CID 11383004

IUPAC(4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4C4CCCC4)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C23H30N2O2/c1-4-20-21(5-2)27-23(26-20)12-8-9-17-13-19-16(14-22(17,23)3)15-24-25(19)18-10-6-7-11-18/h4-5,13,15,18,20-21H,1-2,6-12,14H2,3H3/t20-,21-,22+/m1/s1
InChIKeyNUPVXAQSTCMCAK-VSKRKVRLSA-N
MW366.51 g/mol
LogP4.98
Rot. Bonds3

About (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 11383004) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID11383004
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4C4CCCC4)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C23H30N2O2/c1-4-20-21(5-2)27-23(26-20)12-8-9-17-13-19-16(14-22(17,23)3)15-24-25(19)18-10-6-7-11-18/h4-5,13,15,18,20-21H,1-2,6-12,14H2,3H3/t20-,21-,22+/m1/s1
InChIKeyNUPVXAQSTCMCAK-VSKRKVRLSA-N
XLogP4.98
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
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 (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 11383004) is (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C=C[C@H]1OC2(CCCC3=Cc4c(cnn4C4CCCC4)C[C@@]32C)O[C@@H]1C=C.
What is the InChIKey of (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is NUPVXAQSTCMCAK-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-20-21(5-2)27-23(26-20)12-8-9-17-13-19-16(14-22(17,23)3)15-24-25(19)18-10-6-7-11-18/h4-5,13,15,18,20-21H,1-2,6-12,14H2,3H3/t20-,21-,22+/m1/s1.
What are the key properties of (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 366.51 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 11383004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).