3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol

About 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol

3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol (PubChem CID 100945137) has the molecular formula C48H62O4Si and a molecular weight of 731.11 g/mol. Its IUPAC name is 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol.

Molecular Properties

Compound Name	3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol
PubChem CID	100945137
Molecular Formula	C48H62O4Si
Molecular Weight	731.11 g/mol
Exact Mass	730.44
IUPAC Name	3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol
SMILES	CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1O[Si]1(CCCC1)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2
InChI	InChI=1S/C48H62O4Si/c1-45(2,3)37-21-29-17-30-22-38(46(4,5)6)24-32(42(30)50)19-34-26-40(48(10,11)12)28-36-20-35-27-39(47(7,8)9)25-33(18-31(23-37)41(29)49)43(35)51-53(52-44(34)36)15-13-14-16-53/h21-28,49-50H,13-20H2,1-12H3
InChIKey	IRDORGFVKHSIBP-UHFFFAOYSA-N
XLogP	11.97
TPSA	58.92 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.11
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol?

The IUPAC name of 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol (CID 100945137) is 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol.

What is the SMILES notation for 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol?

The canonical SMILES for 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1O[Si]1(CCCC1)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol?

The InChIKey is IRDORGFVKHSIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62O4Si/c1-45(2,3)37-21-29-17-30-22-38(46(4,5)6)24-32(42(30)50)19-34-26-40(48(10,11)12)28-36-20-35-27-39(47(7,8)9)25-33(18-31(23-37)41(29)49)43(35)51-53(52-44(34)36)15-13-14-16-53/h21-28,49-50H,13-20H2,1-12H3.

What are the key properties of 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol?

3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol has a molecular weight of 731.11 g/mol, XLogP of 11.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol is sourced from PubChem (CID 100945137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).