(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]

C41H73NO2 — CID 122435250

IUPAC(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]
SMILESCCCCC/C=C\C/C=C\CCCCCCC1(CCCCCC/C=C\CCCCCCCC)CC2(C1)O[C@H]1CN(C)C[C@@H]1O2
InChIInChI=1S/C41H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40(36-41(37-40)43-38-34-42(3)35-39(38)44-41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,38-39H,4-11,13,15-17,22-37H2,1-3H3/b14-12-,20-18-,21-19-/t38-,39-/m0/s1
InChIKeyISCBFNYVUUDAOK-VKBSXZOESA-N
MW612.04 g/mol
LogP12.26
Rot. Bonds27

About (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]

(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane] (PubChem CID 122435250) has the molecular formula C41H73NO2 and a molecular weight of 612.04 g/mol. Its IUPAC name is (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane].

Molecular Properties

Compound Name(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]
PubChem CID122435250
Molecular FormulaC41H73NO2
Molecular Weight612.04 g/mol
Exact Mass611.56
IUPAC Name(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]
SMILESCCCCC/C=C\C/C=C\CCCCCCC1(CCCCCC/C=C\CCCCCCCC)CC2(C1)O[C@H]1CN(C)C[C@@H]1O2
InChIInChI=1S/C41H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40(36-41(37-40)43-38-34-42(3)35-39(38)44-41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,38-39H,4-11,13,15-17,22-37H2,1-3H3/b14-12-,20-18-,21-19-/t38-,39-/m0/s1
InChIKeyISCBFNYVUUDAOK-VKBSXZOESA-N
XLogP12.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane] with MolForge

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Related Compounds

(3aR,6aR)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 58069735
(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
CID 58069640
(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 149023551
5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
CID 76686318
(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 123980382
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate
CID 174118284
1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
CID 129069356
3-[(Z)-hexadec-9-enyl]-1-methyl-3-[(E)-pentadec-9-enyl]azetidine
CID 129083737
(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol
CID 46219649
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
CID 143992041

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]?
The IUPAC name of (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane] (CID 122435250) is (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane].
What is the SMILES notation for (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]?
The canonical SMILES for (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane] is CCCCC/C=C\C/C=C\CCCCCCC1(CCCCCC/C=C\CCCCCCCC)CC2(C1)O[C@H]1CN(C)C[C@@H]1O2.
What is the InChIKey of (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]?
The InChIKey is ISCBFNYVUUDAOK-VKBSXZOESA-N. The full InChI is InChI=1S/C41H73NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40(36-41(37-40)43-38-34-42(3)35-39(38)44-41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,38-39H,4-11,13,15-17,22-37H2,1-3H3/b14-12-,20-18-,21-19-/t38-,39-/m0/s1.
What are the key properties of (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]?
(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane] has a molecular weight of 612.04 g/mol, XLogP of 12.26, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane] is sourced from PubChem (CID 122435250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).